| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4649019
Max Phase: Preclinical
Molecular Formula: C23H15ClN2O3
Molecular Weight: 402.84
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CC(c2ccc(-c3nnc(-c4ccc(Cl)cc4)o3)cc2)Oc2ccccc21
Standard InChI: InChI=1S/C23H15ClN2O3/c24-17-11-9-16(10-12-17)23-26-25-22(29-23)15-7-5-14(6-8-15)21-13-19(27)18-3-1-2-4-20(18)28-21/h1-12,21H,13H2
Standard InChI Key: HXWWWOQNBNJNKJ-UHFFFAOYSA-N
Associated Targets(Human)
Beta-glucuronidase 537 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 402.84 | Molecular Weight (Monoisotopic): 402.0771 | AlogP: 5.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.22 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.73 | CX LogD: 4.73 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.44 | Np Likeness Score: -0.16 |
References
| 1. Awolade P, Cele N, Kerru N, Gummidi L, Oluwakemi E, Singh P.. (2020) Therapeutic significance of β-glucuronidase activity and its inhibitors: A review., 187 [PMID:31835168] [10.1016/j.ejmech.2019.111921] |
Source
Source(1):